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Stability and magnetism of vacancy in NiO: A GGA+U study

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Abstract

Native vacancy defects in typical strongly correlated oxides NiO have been investigated using the GGA+U method. The defect formation energies under different conditions are determined and magnetisms induced by vacancies are studied. Our results indicate that the predominant defect is Ni vacancy under oxygen-rich condition and the most stable ionization state varies with different Fermi level. The Ni vacancy forms shallow acceptor, suggesting the native p-type conductivity originates from the cation vacancy. In addition, after introducing a Ni vacancy, a half-metallic antiferromagnet or half-metallic ferromagnet can form according to different ionization state of cation vacancy.

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Authors and Affiliations

  1. Department of Physics, Xiangtan University, Key Laboratory of Low Dimensional Materials & Application Technology (Xiangtan University), Ministry of Education, Hunan Province, 411105, P.R. China

    W. -B. Zhang, N. Yu, W. -Y. Yu & B. -Y. Tang

  2. School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, P.R. China

    W. -B. Zhang, N. Yu, W. -Y. Yu & B. -Y. Tang

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  1. W. -B. Zhang
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  2. N. Yu
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Zhang, W.B., Yu, N., Yu, W.Y. et al. Stability and magnetism of vacancy in NiO: A GGA+U study. Eur. Phys. J. B 64, 153–158 (2008). https://doi.org/10.1140/epjb/e2008-00303-x

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  • DOI: https://doi.org/10.1140/epjb/e2008-00303-x

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